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      Simulations of water nano-confined between corrugated planes

      1 , 2 , 1 , 3 , 4 , 5
      The Journal of Chemical Physics
      AIP Publishing

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          Generalized Gradient Approximation Made Simple

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            Is Open Access

            Van der Waals Density Functional for General Geometries

            A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some success to layered geometries [H. Rydberg, et al., Phys. Rev. Lett. 91, 126402 (2003)]. It includes van der Waals forces in a seamless fashion. By expansion to second order in a carefully chosen quantity contained in the long range part of the correlation functional, the nonlocal correlations are expressed in terms of a density-density interaction formula. It contains a relatively simple parametrized kernel, with parameters determined by the local density and its gradient. The proposed functional is applied to rare gas and benzene dimers, where it is shown to give a realistic description.
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              Efficient index handling of multidimensional periodic boundary conditions

              An efficient method is described to handle mesh indexes in multidimensional problems like numerical integration of partial differential equations, lattice model simulations, and determination of atomic neighbor lists. By creating an extended mesh, beyond the periodic unit cell, the stride in memory between equivalent pairs of mesh points is independent of their position within the cell. This allows to contract the mesh indexes of all dimensions into a single index, avoiding modulo and other implicit index operations.
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                Author and article information

                Journal
                The Journal of Chemical Physics
                The Journal of Chemical Physics
                AIP Publishing
                0021-9606
                1089-7690
                November 21 2017
                November 21 2017
                : 147
                : 19
                : 194509
                Affiliations
                [1 ]CIC nanoGUNE, 20018 Donostia-San Sebastián, Spain
                [2 ]Departamento e Instituto de Física de la Materia Condensada, Universidad Autónoma de Madrid, E-28049 Madrid, Spain
                [3 ]Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, United Kingdom
                [4 ]Basque Foundation for Science Ikerbasque, 48011 Bilbao, Spain
                [5 ]Donostia International Physics Center, 20018 Donostia-San Sebastián, Spain
                Article
                10.1063/1.5011468
                a3e01072-bd4c-4ba7-8e3e-ccfae2759791
                © 2017
                History

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